MMsINC Database Search


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MMsINC code: MMs00489330

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n12nc(cc1N=C(C)C(c1ccccc1)=C2N)-c1ccccc1

InChI:

InChI=1/C19H16N4/c1-13-18(15-10-6-3-7-11-15)19(20)23-17(21-13)12-16(22-23)14-8-4-2-5-9-14/h2-12H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.646 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.12939	SlogP: 3.9406	Reactive groups: 0

Topological Properties
Globularity: 0.0286883	Sterimol/B1: 2.33498	Sterimol/B2: 3.03272	Sterimol/B3: 3.69131
Sterimol/B4: 6.76493	Sterimol/L: 17.7907

Surface and Volume Properties
Accessible surface: 551.281	Positive charged surface: 310.315	Negative charged surface: 240.966	Volume: 298.375
Hydrophobic surface: 471.703	Hydrophilic surface: 79.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.